6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one

C34H44N4O7 — CID 23901949

About 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one

6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one (PubChem CID 23901949) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one
• PubChem CID: 23901949
• Molecular Formula: C34H44N4O7
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.32
• IUPAC Name: 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2
• InChI: InChI=1S/C34H44N4O7/c1-3-45-26-12-14-30-23(18-26)19-29(35-15-4-5-17-39)32(42)38(30)24-11-13-28-27(20-24)34(44,33(43)36-28)22(2)8-6-10-31(41)37-16-7-9-25(37)21-40/h6,8,11-14,18,20,22,25,29,35,39-40,44H,3-5,7,9-10,15-17,19,21H2,1-2H3,(H,36,43)/b8-6+/t22-,25-,29?,34+/m0/s1
• InChIKey: GAWCWFWODBXHOT-RZTYWDANSA-N
• XLogP: 2.74
• TPSA: 151.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one (CID 23901949) is 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2.

What is the InChIKey of 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one?

The InChIKey is GAWCWFWODBXHOT-RZTYWDANSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-3-45-26-12-14-30-23(18-26)19-29(35-15-4-5-17-39)32(42)38(30)24-11-13-28-27(20-24)34(44,33(43)36-28)22(2)8-6-10-31(41)37-16-7-9-25(37)21-40/h6,8,11-14,18,20,22,25,29,35,39-40,44H,3-5,7,9-10,15-17,19,21H2,1-2H3,(H,36,43)/b8-6+/t22-,25-,29?,34+/m0/s1.

What are the key properties of 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one?

6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 620.75 g/mol, XLogP of 2.74, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23901949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).